Theoretical Studies on Complexes of Calcium Ion with Amino Acids  

作　　者：QIN Penghua LU Wencai QIN Wei ZHANG Wei XIE Hui 

机构地区：[1]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P R. China [2]Growing Base for State Key Laboratory of Fiber Materials and Modern Textile, College of Physical Science, Qingdao University, Qingdao 266071, P. R. China

出　　处：《Chemical Research in Chinese Universities》2014年第1期125-129,共5页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China（No. 21273122）.

摘　　要：The complexes formed by calcium ion and 12 common amino acids were investigated systematically in the gas phase at the level of MP2/6-311＋＋G（d,p）//MP2/6-3 1G（d,p）.The results show that the salt-bridge structure is the most preferred motif for Ca2＋ binding aliphatic amino acids without heteroatom in the side chain,while charge-solvated（CS） structure is the most preferred motif for Ca2＋ binding other amino acids except for glutamine and lysine.IR spectra of Gln-Ca2＋ and Asn-Ca2＋ complexes were calculated and compared well with the available experiments.From the study in aqueous solution,the bidentate salt-bridge structure was determined to be the most favorable for all the twenty kinds of amino acids to chelate Ca2＋ to both the oxygen atoms of the negatively carboxylate group in the backbone.The complexes formed by calcium ion and 12 common amino acids were investigated systematically in the gas phase at the level of MP2/6-311＋＋G（d,p）//MP2/6-3 1G（d,p）.The results show that the salt-bridge structure is the most preferred motif for Ca2＋ binding aliphatic amino acids without heteroatom in the side chain,while charge-solvated（CS） structure is the most preferred motif for Ca2＋ binding other amino acids except for glutamine and lysine.IR spectra of Gln-Ca2＋ and Asn-Ca2＋ complexes were calculated and compared well with the available experiments.From the study in aqueous solution,the bidentate salt-bridge structure was determined to be the most favorable for all the twenty kinds of amino acids to chelate Ca2＋ to both the oxygen atoms of the negatively carboxylate group in the backbone.

关 键 词：Amino acid Calcium ion complex MP2 calculation 

分 类 号：O657.33[理学—分析化学] S816.72[理学—化学]